2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene

C15H17ClO3S — CID 61084330

IUPAC2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1cc(OC)c(C(Cl)c2sccc2C)c(OC)c1
InChIInChI=1S/C15H17ClO3S/c1-9-5-6-20-15(9)14(16)13-11(18-3)7-10(17-2)8-12(13)19-4/h5-8,14H,1-4H3
InChIKeyJCOGRELVRTVFMM-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.41
Rot. Bonds5

About 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene

2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene (PubChem CID 61084330) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene
PubChem CID61084330
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Name2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1cc(OC)c(C(Cl)c2sccc2C)c(OC)c1
InChIInChI=1S/C15H17ClO3S/c1-9-5-6-20-15(9)14(16)13-11(18-3)7-10(17-2)8-12(13)19-4/h5-8,14H,1-4H3
InChIKeyJCOGRELVRTVFMM-UHFFFAOYSA-N
XLogP4.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene (CID 61084330) is 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene is COc1cc(OC)c(C(Cl)c2sccc2C)c(OC)c1.
What is the InChIKey of 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene?
The InChIKey is JCOGRELVRTVFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S/c1-9-5-6-20-15(9)14(16)13-11(18-3)7-10(17-2)8-12(13)19-4/h5-8,14H,1-4H3.
What are the key properties of 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene?
2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene has a molecular weight of 312.82 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4,6-trimethoxyphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 61084330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).